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1129-37-9 molecular structure
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N-[(4-nitrophenyl)methylidene]hydroxylamine

ChemBase ID: 81878
Molecular Formular: C7H6N2O3
Molecular Mass: 166.13414
Monoisotopic Mass: 166.03784206
SMILES and InChIs

SMILES:
N(=C\c1ccc(cc1)[N+](=O)[O-])/O
Canonical SMILES:
O/N=C/c1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C7H6N2O3/c10-8-5-6-1-3-7(4-2-6)9(11)12/h1-5,10H
InChIKey:
WTLPAVBACRIHHC-UHFFFAOYSA-N

Cite this record

CBID:81878 http://www.chembase.cn/molecule-81878.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(4-nitrophenyl)methylidene]hydroxylamine
(E)-N-[(4-nitrophenyl)methylidene]hydroxylamine
IUPAC Traditional name
N-[(4-nitrophenyl)methylidene]hydroxylamine
P-nitrobenzaldoxime
Synonyms
4-Nitrobenzaldoxime 98%
4-NITROBENZALDOXIME
4-Nitrobenzaldehyde oxime
4-Nitrobenzaldoxime
4-Nitrobenzaldehyde oxime
NBO
p-NITROBENZALDOXIME
4-Nitrobenzaldoxime
4-硝基苯醛肟
4-硝基苯甲醛肟
4-硝基苯醛肟
CAS Number
1129-37-9
EC Number
214-445-5
MDL Number
MFCD00007377
Beilstein Number
973581
2047086
PubChem SID
24886453
162068997
PubChem CID
5374046

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.7532864  H Acceptors
H Donor LogD (pH = 5.5) 1.6116934 
LogD (pH = 7.4) 0.9081773  Log P 1.6352122 
Molar Refractivity 42.7842 cm3 Polarizability 15.505645 Å3
Polar Surface Area 75.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
126-130 °C(lit.) expand Show data source
126-130°C expand Show data source
126-130°C expand Show data source
128-131 °C expand Show data source
Storage Warning
Toxic/Irritant expand Show data source
RTECS
CU7450000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
25 expand Show data source
25-36/37/38 expand Show data source
Safety Statements
26-36/37-45 expand Show data source
36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P301 + P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
≥97.0% (N) expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
O2NC6H4CH=NOH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05224842 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02151748 external link
Deblocking reagent for phosphotriesters in oligonucleotide synthesis.
Sigma Aldrich - 72801 external link
Other Notes
Reagent (as tetramethylguanidine salt) for the cleavage of the 2-chlorophenyl protection in oligonucleotides in high yield with little or no nucleotide cleavage1,2
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • The tetramethylguanidine salt was one of the best reagents tried for the cleavage of the 2-chlorophenyl protecting group in oligonucleotide synthesis: Tetrahedron Lett., 2727 (1978).
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PATENTS

PATENTS

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INTERNET

INTERNET

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